CID 24208997

853329-76-7

Structural Information

Molecular Formula
C18H22N2O3S
SMILES
CC1=CSC(=N1)C2C3=C(CC(CC3=O)(C)C)NC(=C2C(=O)OC)C
InChI
InChI=1S/C18H22N2O3S/c1-9-8-24-16(19-9)15-13(17(22)23-5)10(2)20-11-6-18(3,4)7-12(21)14(11)15/h8,15,20H,6-7H2,1-5H3
InChIKey
SHPYMCDBMFKDCH-UHFFFAOYSA-N
Compound name
methyl 2,7,7-trimethyl-4-(4-methyl-1,3-thiazol-2-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.1351 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.14238 182.5
[M+Na]+ 369.12432 193.7
[M+NH4]+ 364.16892 190.6
[M+K]+ 385.09826 186.0
[M-H]- 345.12782 184.1
[M+Na-2H]- 367.10977 186.3
[M]+ 346.13455 185.0
[M]- 346.13565 185.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.